An atomic kinetic energy functional with full Weizsacker correction

An atomic kinetic energy functional with full Weizsacker correction.

A functional is proposed for representing the electronic kinetic energy of the ground state of an N-electron atom or ion in terms of its electron density, [Formula: see text] Here T(w) is the Weizsacker quantity ((1/8))integral(nablarho.nablarho/rho)dtau and T(0) is the Thomas-Fermi quantity C(F) integral rho(5 / 3)dtau. From Hartree-Fock data on 55 neutral atoms, C = 1.412 +/- 0.033; for 1200 ...

Testing the kinetic energy functional : Kinetic energy density as a density functional

A new method for defining an energy density for the noninteracting kinetic energy of density functional theory is given. The resulting energy density is a density functional determined completely by the kinetic energy functional itself. Although this method is not constructive, it allows for a direct comparison between exact and approximate functionals pointwise in space. For simple systems, th...

Full charge - density scheme with a kinetic - energy correction : Application to ground - state properties of the 4 d metals

The Thomas - Fermi - von Weizsacker Theory of Atoms and Molecules *

We place the Thomas-Fermi-von Weizsacker model of atoms on a firm mathematical footing. We prove existence and uniqueness of solutions of the Thomas-Fermi-von Weizsacker equation as well as the fact that they minimize the Thomas-Fermi-von Weizsacker energy functional. Moreover, we prove the existence of binding for two very dissimilar atoms in the frame of this model. Introduction The Thomas-Fe...

Correction to "Energy dissipation in multifrequency atomic force microscopy"

In the section "Energy dissipation" of the above manuscript, there is a typesetting error in the mathematical expressions after Equation 5. The correct form must be: The energy balance of each decaying mode obtained from Equation 4 in the time window 0 < t < τ = 200 μs (see Figure 1) can be written as where i is the index of the mode, ΔK i = 1/2 m eq (v i (0) 2 − v i (τ) 2) is the variation of ...